PubChemLite - Noscapine (C22H23NO7)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3

InChI

InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1

InChIKey

AKNNEGZIBPJZJG-MSOLQXFVSA-N

Compound name

(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	414.15474	195.3
[M+Na]+	436.13668	204.6
[M-H]-	412.14018	206.0
[M+NH4]+	431.18128	207.4
[M+K]+	452.11062	204.8
[M+H-H2O]+	396.14472	189.4
[M+HCOO]-	458.14566	208.6
[M+CH3COO]-	472.16131	206.1
[M+Na-2H]-	434.12213	194.6
[M]+	413.14691	203.9
[M]-	413.14801	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.15474

195.3

[M+Na]+

436.13668

204.6

[M-H]-

412.14018

206.0

[M+NH4]+

431.18128

207.4

[M+K]+

452.11062

204.8

[M+H-H2O]+

396.14472

189.4

[M+HCOO]-

458.14566

208.6

[M+CH3COO]-

472.16131

206.1

[M+Na-2H]-

434.12213

194.6

[M]+

413.14691

203.9

[M]-

413.14801

203.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Noscapine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe